#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007518
loop_
_publ_author_name
'Memon, Ashfaq A.'
'Afzaal, Mohammad'
'Malik, Mohammad A.'
'Nguyen, Chinh Q.'
'O'Brien, Paul'
'Raftery, Jim'
_publ_section_title
;
 The N-alkyldithiocarbamato complexes [M(S2CNHR)2] (M=Cd(II) Zn(II);
 R=C2H5, C4H9, C6H13, C12H25); their synthesis, thermal decomposition
 and use to prepare of nanoparticles and nanorods of CdS.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4499
_journal_page_last               4505
_journal_paper_doi               10.1039/B606661E
_journal_year                    2006
_chemical_formula_sum            'C28 H56 N4 S8 Zn2'
_chemical_formula_weight         835.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.5570(10)
_cell_angle_beta                 91.1570(10)
_cell_angle_gamma                113.3540(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5670(5)
_cell_length_b                   8.3420(6)
_cell_length_c                   16.5130(12)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2795
_cell_measurement_theta_min      2.4955
_cell_volume                     945.66(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.5436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3897
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B606661E.txt
_cod_data_source_block           s2062ma
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2497(3) -1.0152(2) -0.00178(13) 0.0285(5) Uani 1 1 d . . .
H1A H 0.3306 -1.0577 0.0287 0.043 Uiso 1 1 calc R . .
H1B H 0.2456 -1.0558 -0.0605 0.043 Uiso 1 1 calc R . .
H1C H 0.1185 -1.0617 0.0162 0.043 Uiso 1 1 calc R . .
C2 C 0.3338(3) -0.8145(2) 0.01409(11) 0.0204(4) Uani 1 1 d . . .
H2A H 0.2504 -0.7732 -0.0167 0.025 Uiso 1 1 calc R . .
H2B H 0.4629 -0.7691 -0.0074 0.025 Uiso 1 1 calc R . .
C3 C 0.3531(3) -0.7368(2) 0.10408(11) 0.0163(4) Uani 1 1 d . . .
H3A H 0.4373 -0.7767 0.1352 0.020 Uiso 1 1 calc R . .
H3B H 0.2243 -0.7808 0.1260 0.020 Uiso 1 1 calc R . .
C4 C 0.4379(3) -0.5356(2) 0.11637(11) 0.0158(4) Uani 1 1 d . . .
H4A H 0.5626 -0.4928 0.0911 0.019 Uiso 1 1 calc R . .
H4B H 0.3496 -0.4967 0.0874 0.019 Uiso 1 1 calc R . .
C5 C 0.4708(3) -0.4512(2) 0.20588(11) 0.0166(4) Uani 1 1 d . . .
H5A H 0.5572 -0.4912 0.2355 0.020 Uiso 1 1 calc R . .
H5B H 0.3460 -0.4904 0.2311 0.020 Uiso 1 1 calc R . .
C6 C 0.5603(3) -0.2504(2) 0.21487(11) 0.0160(4) Uani 1 1 d . . .
H6A H 0.6851 -0.2107 0.1896 0.019 Uiso 1 1 calc R . .
H6B H 0.4737 -0.2098 0.1858 0.019 Uiso 1 1 calc R . .
C7 C 0.6712(2) -0.0023(2) 0.32995(10) 0.0137(3) Uani 1 1 d . . .
C8 C 0.7579(2) 0.6204(2) 0.51910(10) 0.0119(3) Uani 1 1 d . . .
C9 C 0.7552(3) 0.8291(2) 0.64016(10) 0.0157(4) Uani 1 1 d . . .
H9A H 0.8380 0.7854 0.6697 0.019 Uiso 1 1 calc R . .
H9B H 0.6258 0.7833 0.6614 0.019 Uiso 1 1 calc R . .
C10 C 0.8415(3) 1.0304(2) 0.65638(11) 0.0149(3) Uani 1 1 d . . .
H10A H 0.9689 1.0769 0.6335 0.018 Uiso 1 1 calc R . .
H10B H 0.7561 1.0746 0.6289 0.018 Uiso 1 1 calc R . .
C11 C 0.8645(3) 1.0952(2) 0.74781(11) 0.0151(3) Uani 1 1 d . . .
H11A H 0.9462 1.0466 0.7748 0.018 Uiso 1 1 calc R . .
H11B H 0.7360 1.0491 0.7699 0.018 Uiso 1 1 calc R . .
C12 C 0.9546(3) 1.2958(2) 0.76940(11) 0.0156(3) Uani 1 1 d . . .
H12A H 1.0827 1.3423 0.7471 0.019 Uiso 1 1 calc R . .
H12B H 0.8723 1.3446 0.7431 0.019 Uiso 1 1 calc R . .
C13 C 0.9783(3) 1.3581(2) 0.86136(11) 0.0168(4) Uani 1 1 d . . .
H13A H 1.0592 1.3078 0.8876 0.020 Uiso 1 1 calc R . .
H13B H 0.8499 1.3121 0.8834 0.020 Uiso 1 1 calc R . .
C14 C 1.0702(3) 1.5585(2) 0.88430(12) 0.0205(4) Uani 1 1 d . . .
H14A H 1.2000 1.6048 0.8649 0.031 Uiso 1 1 calc R . .
H14B H 1.0788 1.5899 0.9440 0.031 Uiso 1 1 calc R . .
H14C H 0.9908 1.6096 0.8587 0.031 Uiso 1 1 calc R . .
N1 N 0.5913(2) -0.17290(19) 0.30132(9) 0.0159(3) Uani 1 1 d . . .
H1 H 0.5535 -0.2462 0.3374 0.019 Uiso 1 1 calc R . .
N2 N 0.7384(2) 0.76315(19) 0.55245(9) 0.0143(3) Uani 1 1 d . . .
H2 H 0.7125 0.8258 0.5187 0.017 Uiso 1 1 calc R . .
S1 S 0.70420(7) 0.06568(6) 0.43462(3) 0.01640(10) Uani 1 1 d . . .
S2 S 0.74317(6) 0.15575(6) 0.26673(3) 0.01510(10) Uani 1 1 d . . .
S3 S 0.71720(6) 0.56253(6) 0.41423(3) 0.01345(10) Uani 1 1 d . . .
S4 S 0.81705(6) 0.48708(5) 0.57760(3) 0.01252(10) Uani 1 1 d . . .
Zn1 Zn 0.84693(3) 0.35085(2) 0.400473(12) 0.01319(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.94(16) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 111.69(14) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 113.69(14) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 111.60(15) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 C5 110.44(14) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 S2 122.30(14) . . ?
N1 C7 S1 119.28(13) . . ?
S2 C7 S1 118.42(10) . . ?
N2 C8 S3 118.09(13) . . ?
N2 C8 S4 122.02(13) . . ?
S3 C8 S4 119.87(10) . . ?
N2 C9 C10 111.25(14) . . ?
N2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.14(14) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 113.46(15) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 112.69(15) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 113.51(15) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 N1 C6 125.57(15) . . ?
C7 N1 H1 117.2 . . ?
C6 N1 H1 117.2 . . ?
C8 N2 C9 126.60(15) . . ?
C8 N2 H2 116.7 . . ?
C9 N2 H2 116.7 . . ?
C7 S1 Zn1 84.78(6) . . ?
C7 S2 Zn1 81.03(6) . . ?
C8 S3 Zn1 97.64(6) . . ?
C8 S4 Zn1 99.75(6) . 2_766 ?
S3 Zn1 S1 126.310(18) . . ?
S3 Zn1 S4 104.923(17) . 2_766 ?
S1 Zn1 S4 120.428(17) . 2_766 ?
S3 Zn1 S2 112.137(17) . . ?
S1 Zn1 S2 75.727(16) . . ?
S4 Zn1 S2 113.786(16) 2_766 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.520(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.461(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.321(2) . ?
C7 S2 1.7145(18) . ?
C7 S1 1.7275(18) . ?
C8 N2 1.309(2) . ?
C8 S3 1.7227(17) . ?
C8 S4 1.7409(17) . ?
C9 N2 1.464(2) . ?
C9 C10 1.524(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.517(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.523(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
S1 Zn1 2.3418(5) . ?
S2 Zn1 2.4727(5) . ?
S3 Zn1 2.3262(5) . ?
S4 Zn1 2.3522(5) 2_766 ?
Zn1 S4 2.3522(5) 2_766 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 S3 0.88 2.78 3.4544(15) 134.5 1_545
N2 H2 S1 0.88 2.60 3.4656(15) 167.6 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.98(16) . . . . ?
C2 C3 C4 C5 -176.71(16) . . . . ?
C3 C4 C5 C6 178.57(15) . . . . ?
C4 C5 C6 N1 -179.67(14) . . . . ?
N2 C9 C10 C11 -177.79(14) . . . . ?
C9 C10 C11 C12 178.64(14) . . . . ?
C10 C11 C12 C13 -179.43(15) . . . . ?
C11 C12 C13 C14 179.41(15) . . . . ?
S2 C7 N1 C6 2.5(3) . . . . ?
S1 C7 N1 C6 -177.73(13) . . . . ?
C5 C6 N1 C7 178.07(16) . . . . ?
S3 C8 N2 C9 176.18(14) . . . . ?
S4 C8 N2 C9 -2.2(2) . . . . ?
C10 C9 N2 C8 146.12(17) . . . . ?
N1 C7 S1 Zn1 178.09(14) . . . . ?
S2 C7 S1 Zn1 -2.15(9) . . . . ?
N1 C7 S2 Zn1 -178.20(15) . . . . ?
S1 C7 S2 Zn1 2.05(9) . . . . ?
N2 C8 S3 Zn1 167.30(13) . . . . ?
S4 C8 S3 Zn1 -14.30(10) . . . . ?
N2 C8 S4 Zn1 -80.90(14) . . . 2_766 ?
S3 C8 S4 Zn1 100.77(9) . . . 2_766 ?
C8 S3 Zn1 S1 74.70(6) . . . . ?
C8 S3 Zn1 S4 -73.11(6) . . . 2_766 ?
C8 S3 Zn1 S2 162.91(6) . . . . ?
C7 S1 Zn1 S3 108.55(6) . . . . ?
C7 S1 Zn1 S4 -108.11(6) . . . 2_766 ?
C7 S1 Zn1 S2 1.35(6) . . . . ?
C7 S2 Zn1 S3 -125.17(6) . . . . ?
C7 S2 Zn1 S1 -1.38(6) . . . . ?
C7 S2 Zn1 S4 115.94(6) . . . 2_766 ?
